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#$Date: 2015-09-17 03:07:26 +0300 (Thu, 17 Sep 2015) $
#$Revision: 156363 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/10/1531050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1531050
loop_
_publ_author_name
'Aatiq, A.'
'Delmas, C.'
'Menetrier, M.'
'El Jazouli, A.'
_publ_section_title
;
 Structural and lithium intercalation studies of Mn0.5-x Cax Ti2 (P O4)3
 phases (0 <= x <= 0.5)
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              391
_journal_page_last               405
_journal_volume                  150
_journal_year                    2002
_chemical_formula_sum            'Li0.5 Mn0.5 O12 P3 Ti2'
_chemical_name_systematic        'Li0.5 Mn0.5 Ti2 (P O4)3'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.547
_cell_length_b                   8.547
_cell_length_c                   20.959
_cell_volume                     1325.954
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Aatiq_SSIOD3_2002_856.cif
_cod_data_source_block           Li0.5Mn0.5O12P3Ti2
_cod_database_code               1531050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P1 P+5 0.291 0 0.25 1 0.0
Mn1 Mn+2 0 0 0 0.5 0.0
O2 O-2 0.182 0.163 0.082 1 0.0
Ti1 Ti+3 0 0 0.1426 1 0.0
O1 O-2 0.188 0.996 0.191 1 0.0
Li1 Li+1 0 0 0 0.5 0.0
